(1R,2R,6S)-2-[[(2S)-2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl]methyl]-1,6-dimethylcyclohexane-1-carbaldehyde

Details

• Internal ID: ed63a348-9519-4301-ae3b-671be64a3fd4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,2R,6S)-2-[[(2S)-2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl]methyl]-1,6-dimethylcyclohexane-1-carbaldehyde
• InChI: InChI=1S/C15H22O4/c1-9-5-4-6-11(15(9,3)8-16)7-12-10(2)13(17)19-14(12)18/h8-9,11,13,17H,4-7H2,1-3H3/t9-,11+,13-,15+/m0/s1
• InChI Key: KZWLGVJMVGVWKF-XPGAZNKBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	+	0.7890	78.90%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.8993	89.93%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6021	60.21%
BSEP inhibitior	-	0.6263	62.63%
P-glycoprotein inhibitior	-	0.9331	93.31%
P-glycoprotein substrate	-	0.8496	84.96%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	-	0.7772	77.72%
CYP2C9 inhibition	-	0.8159	81.59%
CYP2C19 inhibition	-	0.8315	83.15%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.5534	55.34%
CYP2C8 inhibition	-	0.8680	86.80%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.9066	90.66%
Skin irritation	+	0.6177	61.77%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5387	53.87%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5057	50.57%
skin sensitisation	-	0.7290	72.90%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5566	55.66%
Acute Oral Toxicity (c)	III	0.5517	55.17%
Estrogen receptor binding	+	0.7398	73.98%
Androgen receptor binding	-	0.6059	60.59%
Thyroid receptor binding	-	0.5118	51.18%
Glucocorticoid receptor binding	+	0.6725	67.25%
Aromatase binding	+	0.5384	53.84%
PPAR gamma	+	0.6684	66.84%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	88.05%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.23%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.32%	93.00%

Plants that contains it

• Ligularia lamarum

Cross-Links

• PubChem: 162950471
• LOTUS: LTS0216613
• wikiData: Q105148482